[molpro-user] RHF collapsed due to scfocc patch?

[H. -J. Werner]

Dear Prof. Hirano,
I have reproduced this problem and fixed it already.
Until there is a patch, you can use "closed" rather
than "open", i.e.:

 rhf; occ,8,3,3,1;!open,8.1,3.2;
 closed,7,2,3,1

I am sorry for the bug and the trouble.
Best regards
Joachim Werner


On Di, 04 Jan 2005, Tsuneo Hirano wrote:

>Dear Molpro users,
>
>After I applied the scfocc patch to the MOLPRO 2002.6, MOLPRO becomes to 
>fail for an rhf open-shell job.
>
>Even if I specified the electron configuration by using 'open' command as
>--------------------------
>  rhf; occ,8,3,3,1; open,8.1,3.2;
>  sym,1,1,1,1,1,1,1,1,2,1;
>  wf,28,2,2;
>--------------------------
>
>the output still complains as follows.
>-------------------------------------------------------------------
>   .......
>   Singly occupied orbitals:      8.1       3.2
>
>   Extra symmetries of mos in symmetry 1:   1   1   1   1   1   1   1   2   
>   1
>
>   Orbital guess generated from atomic densities.  Occupancy:    8   3   3  
>   1
>   Molecular orbital dump at record        2100.2
>
>   ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN. 
>DIPOLE MOMENTS         DIIS
>    1      0.000D+00      0.000D+00     -1381.46180982   1049.816576 
>0.000000   0.000000  -2.117146    0
>  sorry, failure in assigning trial configuration
>
>  assumed occupation
>   1-  4     8     3     3     1
>
>  assumed closed shell orbitals
>   1-  4     7     2     3     1
> You should specify open shell configuration
> more precisely using CLOSED or OPEN commands
>
> ERROR EXIT
> CURRENT STACK:      MAIN.
>---------------------------------------------------------------------
>My machine is operated by SunOS-5.8, and this failure  did not happen 
>before.   I would like to know whether this is a machine dependent failure 
>or a bug in the patch.
>
>Thank you in advance.
>                                                                              Tsuneo Hirano
>
>P.S. My input file will follow.
>
>***,CoH as Co+ 3d8s0 (3F) + H-(1s2)(1S), Roos(Co) and aVQZ(H)
>memory,42,m;
>gprint,orbital;
>rcoh = 1.52 ang;
>
>basis={
>spdfg,Co,Bauschlicher-ANO;c;
>spdf,H,avqz;c;
>}
>
>geomtyp=xyz
>geometry={
>2
>CoH z-axis is the molecular axis
>Co, 0.0, 0.0, 0.0
>H,  0.0, 0.0, rcoh
>}
>
>!=== RHF initial MOs for Triplet-Phi (3d8s0, B1)
>text,rhf, to obtain ^3Phi (3d8s0, B1) initial orbitals
>rhf; occ,8,3,3,1;open,8.1,3.2;
>sym,1,1,1,1,1,1,1,1,2,1;
>wf,28,2,2;
>
>---
>
>
>
>
>**********************************
>Tsuneo Hirano
>
>Emeritus Professor of Chemistry, Ochanomizu University
>Visiting Professor at Hiroshima University
>
>e-mail:  hirano at nccsk.net
>********************************** 
>

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de